FMO DATABASE

FMODB ID: V2941

Calculation Name: 2G1Y-A-Xray76

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2h-1,4-benzoxazin-3(4h)-one

ligand 3-letter code: 5IG

PDB ID: 2G1Y

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	5IG
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5196796.139284
FMO2-HF: Nuclear repulsion	5066237.671329
FMO2-HF: Total energy	-130558.467955
FMO2-MP2: Total energy	-130936.571599

3D Structure

Snapshot

Ligand structure

5IG

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-99.901	-65.444	84.782	-34.450	-84.784	0.164

Interactive mode: IFIE and PIEDA for fragment #331(A:885:5IG )

Summations of interaction energy for fragment #331(A:885:5IG )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-99.901	-65.444	84.782	-34.45	-84.784	-0.164

Interaction energy analysis for fragmet #331(A:885:5IG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.164 / q_NPA : -0.071

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	3	SER	1	0.799	0.888	17.341	0.346	0.346	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.032	0.037	14.514	-0.066	-0.066	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.018	0.017	10.710	0.084	0.084	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.009	0.000	11.170	-0.105	-0.105	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.041	-0.018	5.256	0.050	0.050	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.032	-0.015	7.779	-0.192	-0.192	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.022	0.005	6.696	0.897	0.897	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.048	0.030	5.568	-0.564	-0.564	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.030	0.009	6.727	0.652	0.652	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.780	-0.889	6.981	0.031	0.031	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.108	-0.050	3.850	-0.331	0.117	0.002	-0.083	-0.366	0.000
12	A	14	GLN	0	0.050	0.059	2.058	-12.659	-7.172	7.407	-4.302	-8.592	0.003
13	A	15	TYR	0	0.014	0.007	2.055	-6.485	-7.112	6.074	-1.037	-4.410	0.014
14	A	16	TYR	0	0.015	-0.006	2.939	-1.320	-0.348	0.212	-0.290	-0.894	-0.007
15	A	17	GLY	0	0.053	0.017	5.639	-0.331	-0.331	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.993	-0.990	8.968	0.595	0.595	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.030	-0.008	10.225	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.017	-0.003	13.398	0.090	0.090	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.003	0.001	12.420	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.048	0.031	16.884	0.034	0.034	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.093	-0.030	20.411	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.043	-0.014	23.839	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.007	0.004	19.624	0.011	0.011	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.033	0.025	17.590	0.067	0.067	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.001	-0.012	15.678	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.030	0.013	10.696	0.044	0.044	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.967	1.004	9.619	-1.285	-1.285	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.001	-0.009	6.087	0.162	0.162	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.064	0.038	2.099	-2.623	-0.973	4.024	-1.302	-4.372	0.003
30	A	32	PHE	0	-0.031	-0.013	4.237	-0.698	-0.418	0.000	-0.030	-0.250	0.000
31	A	33	ASP	-1	-0.649	-0.747	2.013	-9.431	-17.420	21.625	-5.248	-8.388	-0.046
32	A	34	THR	0	-0.045	-0.016	4.222	0.194	0.453	0.001	-0.053	-0.207	0.000
33	A	35	GLY	0	0.021	-0.008	2.191	2.160	2.001	2.861	-1.572	-1.130	0.001
34	A	36	SER	0	-0.135	-0.116	2.873	3.425	5.768	0.705	-0.458	-2.590	0.012
35	A	37	SER	0	0.012	-0.029	4.388	-0.743	-0.690	0.000	-0.011	-0.041	0.000
36	A	38	ASN	0	-0.042	-0.017	7.132	0.057	0.057	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.039	0.023	6.861	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.048	-0.027	4.240	-0.457	-0.042	-0.001	-0.027	-0.388	0.000
39	A	41	VAL	0	0.043	0.032	7.933	0.066	0.066	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.039	0.015	9.542	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.026	0.045	12.355	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.029	0.020	15.788	0.033	0.033	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.873	0.927	18.655	-0.294	-0.294	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.061	-0.026	9.747	0.058	0.058	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.018	0.019	16.580	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.957	0.965	16.360	-0.428	-0.428	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.014	-0.010	16.916	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.010	0.005	12.427	0.016	0.016	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.020	-0.013	12.017	0.015	0.015	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.066	0.028	8.036	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.093	-0.041	12.527	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.040	-0.032	10.219	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.006	0.030	5.934	0.009	0.009	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.811	0.913	11.382	-0.704	-0.704	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.056	-0.043	13.258	0.037	0.037	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.044	-0.021	15.135	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.850	-0.945	16.753	0.299	0.299	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.008	0.001	20.459	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.065	-0.031	21.899	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.917	-0.941	23.328	0.237	0.237	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.118	-0.082	21.786	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.023	-0.023	23.978	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.074	-0.049	22.543	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.019	0.022	20.511	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.883	0.947	22.011	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.046	0.029	21.683	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.840	0.893	20.055	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.022	0.003	20.433	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.028	0.014	18.235	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.901	-0.950	17.454	0.256	0.256	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.063	-0.030	11.203	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.015	-0.011	10.776	0.009	0.009	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.027	-0.007	6.714	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.961	0.964	7.052	-0.533	-0.533	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.059	0.046	2.665	-8.228	-1.458	3.502	-2.245	-8.026	0.013
76	A	79	SER	0	0.000	-0.019	2.164	-6.255	-5.559	2.899	-1.248	-2.346	-0.010
77	A	80	THR	0	0.013	-0.001	2.473	-6.217	-2.019	1.421	-1.738	-3.881	-0.005
78	A	81	GLY	0	0.031	0.016	3.891	0.683	1.096	0.002	-0.046	-0.369	0.000
79	A	82	THR	0	-0.067	-0.033	4.530	-0.304	-0.082	-0.001	-0.016	-0.205	0.000
80	A	83	VAL	0	0.033	0.032	5.893	0.053	0.053	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.044	0.015	8.389	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.077	0.046	12.003	0.049	0.049	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.026	0.010	14.520	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.027	-0.017	14.037	0.011	0.011	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.038	-0.037	16.287	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.014	-0.003	17.024	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.667	-0.797	18.402	0.156	0.156	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.047	-0.021	18.759	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.035	0.004	13.100	0.030	0.030	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.063	-0.029	16.732	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.039	0.000	13.029	0.041	0.041	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.061	0.030	15.521	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.024	-0.017	16.696	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.006	0.005	18.290	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.016	-0.002	18.794	0.028	0.028	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.023	0.012	16.734	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.025	0.000	18.715	0.039	0.039	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.036	0.011	13.538	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.044	-0.012	16.111	0.050	0.050	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.018	-0.019	11.969	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.017	-0.005	11.338	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.778	-0.891	11.825	0.370	0.370	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.006	-0.009	9.166	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.026	-0.036	12.589	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.985	-0.993	12.282	0.431	0.431	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.032	0.016	7.056	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.013	-0.002	6.826	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.044	0.008	7.505	0.188	0.188	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.038	0.028	6.176	0.072	0.072	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.049	-0.014	2.028	-1.829	-0.813	2.472	-1.127	-2.361	0.002
111	A	114	PHE	0	0.037	-0.010	3.073	-4.039	-1.013	0.467	-1.091	-2.402	-0.009
112	A	115	MET	0	0.004	0.029	4.263	-0.257	-0.075	-0.001	-0.004	-0.177	0.000
113	A	116	LEU	0	-0.090	-0.046	3.222	-0.709	0.036	0.055	-0.130	-0.670	0.000
114	A	117	ALA	0	-0.033	-0.009	2.278	-1.269	-0.668	3.993	-1.716	-2.879	-0.008
115	A	118	GLU	-1	-0.907	-0.968	2.999	3.466	1.510	0.230	2.157	-0.431	-0.002
116	A	119	PHE	0	-0.090	-0.037	2.384	-6.208	-1.582	2.792	-1.473	-5.945	-0.002
117	A	120	ASP	-1	-0.798	-0.899	6.100	1.080	1.080	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.024	-0.017	6.294	0.053	0.053	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.066	-0.011	2.218	-0.603	-0.747	3.763	-0.607	-3.012	0.000
120	A	123	VAL	0	0.006	0.008	4.405	-0.015	0.166	0.000	-0.021	-0.159	0.000
121	A	124	GLY	0	-0.003	-0.003	6.005	-0.422	-0.422	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.066	-0.043	6.511	0.440	0.440	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.026	0.012	7.130	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.051	-0.006	8.131	0.319	0.319	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.052	0.039	11.007	0.065	0.065	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.922	-0.969	13.547	-0.461	-0.461	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.045	-0.018	8.839	0.191	0.191	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.017	0.004	9.865	0.159	0.159	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.014	0.015	10.097	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.004	-0.015	12.729	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.874	0.932	15.354	0.008	0.008	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.003	0.009	13.608	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.006	0.003	14.593	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.062	0.041	11.696	0.057	0.057	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.049	0.022	11.542	0.007	0.007	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.025	0.002	12.883	0.015	0.015	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.800	-0.885	14.671	-0.542	-0.542	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.004	-0.027	16.915	0.034	0.034	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.032	-0.011	15.508	0.036	0.036	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.004	0.008	17.188	0.032	0.032	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.067	-0.025	20.617	0.037	0.037	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.077	-0.035	21.989	0.041	0.041	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.020	0.003	24.333	0.017	0.017	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.041	-0.027	22.826	0.018	0.018	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.047	-0.022	18.620	0.006	0.006	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.956	0.980	22.670	0.297	0.297	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.926	-0.965	21.637	-0.450	-0.450	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.912	-0.955	19.563	-0.498	-0.498	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.038	0.026	16.880	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.006	-0.002	10.252	0.125	0.125	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.002	0.010	12.792	-0.144	-0.144	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.005	-0.022	5.163	0.048	0.048	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.029	0.026	9.276	0.023	0.023	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.027	-0.032	2.751	-0.427	1.038	0.416	-0.671	-1.211	-0.003
155	A	158	ASN	0	0.063	0.053	7.787	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.906	0.934	8.899	0.349	0.349	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.877	-0.948	10.699	0.868	0.868	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.076	-0.067	11.553	-0.158	-0.158	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.965	-0.968	14.857	0.425	0.425	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.041	-0.001	17.605	0.028	0.028	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.047	0.007	16.175	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.037	-0.021	16.835	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.028	0.007	14.877	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.013	-0.002	12.630	0.095	0.095	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.063	0.013	9.496	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.059	0.008	7.978	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.064	-0.039	9.045	0.251	0.251	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.001	0.032	8.515	-0.175	-0.175	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.020	-0.020	10.418	0.211	0.211	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.025	-0.016	12.778	-0.113	-0.113	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.012	-0.032	15.828	0.095	0.095	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.037	0.010	17.367	0.057	0.057	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.001	-0.005	16.424	-0.090	-0.090	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.835	-0.914	16.203	-0.286	-0.286	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.014	-0.028	17.766	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.069	-0.031	18.700	0.029	0.029	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.027	-0.014	14.800	0.047	0.047	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.014	0.016	15.982	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.945	-0.963	18.407	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.040	-0.021	21.186	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.024	-0.020	23.348	0.006	0.006	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.053	0.020	16.491	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.090	-0.035	20.338	0.105	0.105	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.068	-0.059	19.636	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.025	-0.005	16.969	0.078	0.078	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.006	-0.010	18.004	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.043	-0.005	13.345	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.025	0.007	14.920	0.097	0.097	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.840	0.925	15.641	0.617	0.617	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.035	0.022	14.925	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.062	-0.001	13.466	0.093	0.093	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.019	-0.010	8.744	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.010	0.020	7.803	0.270	0.270	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.038	-0.043	9.388	-0.279	-0.279	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.003	-0.009	11.277	0.205	0.205	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.036	0.017	14.552	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.074	-0.024	14.837	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.746	0.836	17.712	0.682	0.682	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.082	0.044	20.019	0.057	0.057	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.018	0.001	17.519	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.025	-0.012	20.568	0.055	0.055	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.049	0.034	21.713	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.027	0.019	23.972	0.037	0.037	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.059	-0.032	26.386	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.008	-0.023	28.111	0.031	0.031	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.015	-0.009	24.288	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.042	0.011	23.934	0.009	0.009	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.045	0.016	19.172	0.004	0.004	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.128	-0.051	16.758	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.786	-0.885	20.742	-0.359	-0.359	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.974	-0.980	23.167	-0.332	-0.332	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.079	-0.037	21.178	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.022	0.014	12.983	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.035	0.018	11.614	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.011	-0.003	4.676	0.046	0.119	-0.001	-0.001	-0.071	0.000
216	A	220	VAL	0	0.003	0.005	8.131	-0.170	-0.170	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.785	-0.890	1.990	-25.364	-24.324	6.319	-3.453	-3.905	-0.050
218	A	222	THR	0	0.000	-0.022	4.637	-0.491	-0.171	0.000	-0.073	-0.246	0.000
219	A	223	GLY	0	0.030	0.030	2.300	-3.692	-2.823	4.607	-2.079	-3.397	-0.016
220	A	224	ALA	0	-0.004	0.012	2.299	-9.153	-5.311	5.922	-2.814	-6.950	-0.045
221	A	225	SER	0	-0.027	-0.057	2.316	-3.920	-1.705	2.958	-1.521	-3.651	-0.009
222	A	226	TYR	0	-0.040	-0.019	3.555	1.016	1.322	0.025	0.019	-0.350	0.000
223	A	227	ILE	0	-0.004	0.035	7.207	-0.550	-0.550	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.036	-0.029	7.821	0.326	0.326	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.086	0.038	9.975	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.034	0.015	12.017	0.049	0.049	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.014	-0.063	13.583	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.048	-0.021	14.931	0.025	0.025	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.002	0.001	15.925	0.023	0.023	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.017	0.003	13.197	0.016	0.016	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.872	-0.915	16.546	-0.153	-0.153	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.930	0.972	19.333	0.321	0.321	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.014	-0.019	16.838	0.014	0.014	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.021	-0.038	15.706	0.036	0.036	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.971	-0.962	20.270	-0.142	-0.142	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.039	-0.020	23.493	0.024	0.024	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.055	-0.026	19.415	0.013	0.013	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.000	0.019	23.395	0.025	0.025	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.043	-0.020	19.006	0.033	0.033	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.850	0.928	20.166	0.002	0.002	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.970	1.004	15.628	0.043	0.043	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.852	0.933	13.335	-0.231	-0.231	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.068	-0.045	12.328	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.015	-0.010	8.481	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.760	-0.870	10.035	0.147	0.147	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.036	0.001	11.917	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.042	-0.025	15.010	0.019	0.019	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.102	0.043	17.136	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.885	0.951	20.179	0.009	0.009	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.066	0.048	16.787	0.040	0.040	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.003	-0.009	22.168	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.930	-0.993	24.326	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.008	0.021	21.369	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	258	PRO	0	-0.008	-0.024	22.040	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.086	-0.037	23.705	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.025	0.014	20.259	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.014	0.007	23.377	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.845	-0.918	21.351	-0.354	-0.354	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.031	-0.020	17.539	0.010	0.010	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.025	-0.001	19.161	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.035	0.009	15.629	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.062	0.053	19.085	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.044	0.018	15.321	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.003	-0.007	19.351	0.047	0.047	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.007	-0.012	21.507	0.038	0.038	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.914	0.957	22.224	0.506	0.506	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.861	-0.939	22.022	-0.581	-0.581	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.025	-0.010	16.899	0.006	0.006	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.016	-0.003	18.398	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.046	-0.003	13.081	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.023	0.003	17.369	0.046	0.046	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.061	0.040	17.532	-0.037	-0.037	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.023	-0.035	17.347	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.818	-0.912	14.295	-0.482	-0.482	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.035	-0.029	12.881	-0.079	-0.079	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.033	-0.002	14.015	0.019	0.019	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.050	0.030	8.614	-0.052	-0.052	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.038	-0.037	14.678	0.025	0.025	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.879	-0.933	13.800	0.540	0.540	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.058	-0.048	18.436	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.077	0.044	22.022	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.050	-0.023	24.251	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.046	0.025	24.590	0.003	0.003	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.874	0.922	25.864	-0.097	-0.097	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.968	0.978	20.754	-0.232	-0.232	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.023	-0.007	18.052	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.044	0.025	10.897	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.013	0.021	14.032	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.017	-0.014	9.795	0.013	0.013	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.036	0.010	10.366	-0.337	-0.337	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.068	-0.030	8.934	0.305	0.305	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.020	0.009	11.134	-0.113	-0.113	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.011	-0.011	3.626	-0.400	-0.104	0.004	-0.060	-0.240	0.000
294	A	299	ASP	-1	-0.806	-0.847	8.784	-0.473	-0.473	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.021	0.005	6.909	0.116	0.116	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.000	0.000	8.858	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	302	PRO	0	-0.005	0.026	11.347	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.029	-0.035	12.449	0.085	0.085	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.046	0.010	7.498	-0.056	-0.056	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.021	0.025	10.847	-0.159	-0.159	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.005	-0.027	11.922	0.077	0.077	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.034	-0.010	8.947	0.030	0.030	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.020	0.010	10.868	0.003	0.003	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	-0.008	6.152	-0.098	-0.098	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.014	-0.017	8.253	0.250	0.250	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.085	0.035	6.409	-0.440	-0.440	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.008	-0.014	3.134	0.596	0.901	0.029	-0.077	-0.257	0.000
308	A	313	THR	0	-0.062	-0.046	5.211	0.586	0.604	-0.001	-0.002	-0.015	0.000
309	A	314	PHE	0	-0.033	-0.012	8.643	0.349	0.349	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.010	-0.016	6.128	0.232	0.232	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.876	0.961	6.337	0.915	0.915	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.784	0.913	9.484	0.768	0.768	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.039	-0.028	12.062	0.182	0.182	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.096	0.054	11.919	-0.239	-0.239	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.013	-0.024	10.671	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.861	-0.904	12.452	-0.809	-0.809	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.027	-0.024	9.386	-0.074	-0.074	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.730	-0.905	14.181	-0.559	-0.559	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.871	0.913	13.732	0.743	0.743	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.899	0.974	17.025	0.462	0.462	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.069	-0.046	20.261	0.086	0.086	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.028	-0.005	17.097	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.910	0.969	17.511	0.652	0.652	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.046	0.020	11.714	-0.058	-0.058	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.015	-0.002	15.825	0.132	0.132	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.003	0.005	12.436	-0.104	-0.104	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.043	0.010	16.206	0.115	0.115	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.021	-0.006	16.281	-0.083	-0.083	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.008	0.007	13.537	0.040	0.040	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.024	0.006	15.582	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:885:5IG )